Molecule card · MolClass #12885
1224001
1224001: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14719366Mitochondrial Fusion · compound_name
- MolClass ID
- 12885
- InChIKey
- WCZLZKLICVOKBC-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)c2cc4c(nn2)Oc3ccccc3N4(C)
- Standard InChI
- InChI=1S/C17H21N5O/c1-3-21-8-10-22(11-9-21)16-12-14-17(19-18-16)23-15-7-5-4-6-13(15)20(14)2/h4-7,12H,3,8-11H2,1-2H3
- Stored Murcko scaffold
- n1nc(cc2Nc3ccccc3Oc12)N4CCNCC4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.145
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 56.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1224001
Mitochondrial Fusion
Dataset #19 · 14719366